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Chemical ID: 5273786
Chemical ID:
5273786
Name [?]:
None
SMILES [?]:
Cn1c2c(cn1)c3nc(nn3cn2)c4ccccc4OC
InChi [?]:
InChI=1/C14H12N6O/c1-19-13-10(7-16-19)14-17-12(18-20(14)8-15-13)9-5-3-4-6-11(9)21-2/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,16,17,15,18,5,12,14,4,19,9,3,7,13,6,8,10,2,11,20/rA:21nCNCCCNCNCNNCNCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s4;d7;s8;d9;s7s10;s11;s3d12;s9;s14;d15;s16;d17;d14s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N6O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68035 |
Area: | 455.21 |
Solvation: | -3.6999 |
Coulombic: | -29.1614 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.285 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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